2-[4,5-bis(chloromethyl)triazol-1-yl]acetic acid

C6H7Cl2N3O2 — CID 126666316

IUPAC2-[4,5-bis(chloromethyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnc(CCl)c1CCl
InChIInChI=1S/C6H7Cl2N3O2/c7-1-4-5(2-8)11(10-9-4)3-6(12)13/h1-3H2,(H,12,13)
InChIKeySUXGPXKDFASIHB-UHFFFAOYSA-N
MW224.05 g/mol
LogP0.84
Rot. Bonds4

About 2-[4,5-bis(chloromethyl)triazol-1-yl]acetic acid

2-[4,5-bis(chloromethyl)triazol-1-yl]acetic acid (PubChem CID 126666316) has the molecular formula C6H7Cl2N3O2 and a molecular weight of 224.05 g/mol. Its IUPAC name is 2-[4,5-bis(chloromethyl)triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,5-bis(chloromethyl)triazol-1-yl]acetic acid
PubChem CID126666316
Molecular FormulaC6H7Cl2N3O2
Molecular Weight224.05 g/mol
Exact Mass222.99
IUPAC Name2-[4,5-bis(chloromethyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnc(CCl)c1CCl
InChIInChI=1S/C6H7Cl2N3O2/c7-1-4-5(2-8)11(10-9-4)3-6(12)13/h1-3H2,(H,12,13)
InChIKeySUXGPXKDFASIHB-UHFFFAOYSA-N
XLogP0.84
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.05
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[4,5-bis(chloromethyl)triazol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82202252
(diacetylamino) 4-[4,5-bis(chloromethyl)triazol-1-yl]butanoate
CID 123639133
1-(carboxymethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 82202366
2-(4-methyl-5-trimethylsilyltriazol-1-yl)acetic acid
CID 69081936
1-(carboxymethyl)-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 56766399
3-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 162414391
2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid
CID 82222614
2-(6,8-dichloro-4-oxo-1,2,3-benzotriazin-3-yl)acetic acid
CID 13442358
2-(5-methylsulfanyltetrazol-1-yl)acetic acid
CID 20670743
1-(carboxymethyl)-5-pentan-3-yltriazole-4-carboxylic acid
CID 82202226
2-(6,7-dihydro-4H-thiopyrano[3,4-d]triazol-3-yl)acetic acid
CID 82397872
2-(4-acetyl-5-phenyltriazol-1-yl)acetic acid
CID 82202879

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(chloromethyl)triazol-1-yl]acetic acid?
The IUPAC name of 2-[4,5-bis(chloromethyl)triazol-1-yl]acetic acid (CID 126666316) is 2-[4,5-bis(chloromethyl)triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4,5-bis(chloromethyl)triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4,5-bis(chloromethyl)triazol-1-yl]acetic acid is O=C(O)Cn1nnc(CCl)c1CCl.
What is the InChIKey of 2-[4,5-bis(chloromethyl)triazol-1-yl]acetic acid?
The InChIKey is SUXGPXKDFASIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl2N3O2/c7-1-4-5(2-8)11(10-9-4)3-6(12)13/h1-3H2,(H,12,13).
What are the key properties of 2-[4,5-bis(chloromethyl)triazol-1-yl]acetic acid?
2-[4,5-bis(chloromethyl)triazol-1-yl]acetic acid has a molecular weight of 224.05 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(chloromethyl)triazol-1-yl]acetic acid is sourced from PubChem (CID 126666316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).